2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole

C12H19F3N4S — CID 133431393

IUPAC2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)c1nnc(N2CCN(CC(F)(F)F)C(C)C2)s1
InChIInChI=1S/C12H19F3N4S/c1-8(2)10-16-17-11(20-10)18-4-5-19(9(3)6-18)7-12(13,14)15/h8-9H,4-7H2,1-3H3
InChIKeyXUHZXUOCHIIGPA-UHFFFAOYSA-N
MW308.37 g/mol
LogP2.73
Rot. Bonds3

About 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole

2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole (PubChem CID 133431393) has the molecular formula C12H19F3N4S and a molecular weight of 308.37 g/mol. Its IUPAC name is 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole
PubChem CID133431393
Molecular FormulaC12H19F3N4S
Molecular Weight308.37 g/mol
Exact Mass308.13
IUPAC Name2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole
SMILESCC(C)c1nnc(N2CCN(CC(F)(F)F)C(C)C2)s1
InChIInChI=1S/C12H19F3N4S/c1-8(2)10-16-17-11(20-10)18-4-5-19(9(3)6-18)7-12(13,14)15/h8-9H,4-7H2,1-3H3
InChIKeyXUHZXUOCHIIGPA-UHFFFAOYSA-N
XLogP2.73
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.37
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133431416
2-bromo-5-(4-ethyl-3-methylpiperazin-1-yl)-1,3,4-thiadiazole
CID 64622454
2,6-dimethyl-4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)morpholine
CID 133365832
2-methyl-4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-1,4-thiazinane 1,1-dioxide
CID 133474518
2-chloro-6-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazine
CID 133431598
2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 133431634
2-[4-(2-methylpropyl)piperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole
CID 133382514
4-methyl-6-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
CID 133431510
7-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]thieno[3,2-b]pyridine
CID 133431582
2-propan-2-yl-5-[(1R,5R)-6-propyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-1,3,4-thiadiazole
CID 72924935
2-propan-2-yl-5-(3-pyrrolidin-1-ylsulfonylpyrrolidin-1-yl)-1,3,4-thiadiazole
CID 133383751
4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-2-[4-(trifluoromethyl)phenyl]morpholine
CID 133449940

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole?
The IUPAC name of 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole (CID 133431393) is 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole?
The canonical SMILES for 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole is CC(C)c1nnc(N2CCN(CC(F)(F)F)C(C)C2)s1.
What is the InChIKey of 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole?
The InChIKey is XUHZXUOCHIIGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N4S/c1-8(2)10-16-17-11(20-10)18-4-5-19(9(3)6-18)7-12(13,14)15/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole?
2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole has a molecular weight of 308.37 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]-5-propan-2-yl-1,3,4-thiadiazole is sourced from PubChem (CID 133431393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).